A1BNR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C19	sing	1.53Å	1.54Å
C18	C17	sing	1.53Å	1.58Å
C19	C20	sing	1.53Å	1.54Å
C20	C21	sing	1.53Å	1.54Å
C17	C22	sing	1.53Å	1.57Å
C17	N16	sing	1.47Å	1.51Å
C21	C22	sing	1.53Å	1.54Å
N16	C02	sing	1.35Å	1.44Å
C02	O01	doub	1.21Å	1.24Å
C02	C03	sing	1.51Å	1.56Å
C03	S04	sing	1.81Å	1.88Å
S04	C05	sing	1.76Å	1.84Å
C05	N06	sing	1.36Å	1.38Å
C05	N15	doub	1.32Å	1.37Å
N06	C07	sing	1.38Å	1.41Å
N15	C13	sing	1.34Å	1.40Å
C07	C08	doub	1.39Å	1.44Å	Aromatic
C07	C12	sing	1.41Å	1.40Å	Aromatic
C08	C09	sing	1.38Å	1.42Å	Aromatic
C13	C12	sing	1.48Å	1.46Å
C13	O14	doub	1.22Å	1.25Å
C12	C11	doub	1.39Å	1.43Å	Aromatic
C09	C10	doub	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C08	H1	sing	1.08Å	1.08Å
C03	H2	sing	1.09Å	1.10Å
C03	H3	sing	1.09Å	1.10Å
C09	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C18	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å
C22	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å
N06	H18	sing	0.97Å	1.00Å
N16	H19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C18	C17	112.4°	109.5°
C18	C19	C20	111.1°	109.4°
C19	C18	H8	108.7°	109.5°
C19	C18	H9	108.7°	109.5°
C18	C19	H10	109.1°	109.5°
C18	C19	H11	109.0°	109.5°
C18	C17	C22	107.5°	109.5°
C18	C17	N16	109.3°	109.5°
C18	C17	H7	107.9°	109.5°
C17	C18	H8	108.7°	109.5°
C17	C18	H9	108.7°	109.5°
C19	C20	C21	111.2°	109.5°
C20	C19	H10	109.0°	109.5°
C20	C19	H11	109.0°	109.5°
C19	C20	H12	109.0°	109.4°
C19	C20	H13	109.1°	109.5°
C20	C21	C22	110.3°	109.4°
C21	C20	H12	109.0°	109.4°
C21	C20	H13	109.0°	109.5°
C20	C21	H14	109.3°	109.5°
C20	C21	H15	109.3°	109.5°
C22	C17	N16	115.2°	109.4°
C17	C22	C21	114.4°	109.4°
C22	C17	H7	108.0°	109.5°
C17	C22	H16	108.2°	109.5°
C17	C22	H17	108.2°	109.5°
C17	N16	C02	128.0°	120.0°
N16	C17	H7	108.7°	109.4°
C17	N16	H19	116.0°	120.0°
C22	C21	H14	109.3°	109.5°
C22	C21	H15	109.3°	109.5°
C21	C22	H16	108.2°	109.5°
C21	C22	H17	108.2°	109.4°
N16	C02	O01	118.7°	120.0°
N16	C02	C03	123.1°	120.0°
C02	N16	H19	116.0°	120.0°
O01	C02	C03	118.2°	120.0°
C02	C03	S04	115.3°	109.5°
C02	C03	H2	108.0°	109.5°
C02	C03	H3	108.0°	109.5°
C03	S04	C05	114.6°	100.0°
S04	C03	H2	108.0°	109.5°
S04	C03	H3	108.0°	109.5°
S04	C05	N06	119.9°	118.5°
S04	C05	N15	119.5°	118.5°
N06	C05	N15	120.6°	122.9°
C05	N06	C07	121.1°	120.3°
C05	N06	H18	119.5°	119.8°
C05	N15	C13	120.5°	121.8°
N06	C07	C08	120.5°	121.8°
N06	C07	C12	120.7°	118.5°
C07	N06	H18	119.4°	119.9°
N15	C13	C12	120.1°	118.4°
N15	C13	O14	116.6°	120.8°
C08	C07	C12	118.8°	119.7°
C07	C08	C09	119.4°	119.7°
C07	C08	H1	120.3°	120.1°
C07	C12	C13	117.1°	118.1°
C07	C12	C11	121.7°	120.0°
C08	C09	C10	120.5°	120.6°
C09	C08	H1	120.3°	120.1°
C08	C09	H4	119.7°	119.6°
C12	C13	O14	123.2°	120.8°
C13	C12	C11	121.2°	121.9°
C12	C11	C10	119.2°	119.5°
C12	C11	H6	120.4°	120.3°
C09	C10	C11	120.4°	120.5°
C10	C09	H4	119.7°	119.7°
C09	C10	H5	119.8°	119.8°
C11	C10	H5	119.8°	119.7°
C10	C11	H6	120.4°	120.3°
H2	C03	H3	109.5°	109.5°
H8	C18	H9	109.5°	109.4°
H10	C19	H11	109.5°	109.5°
H12	C20	H13	109.5°	109.5°
H14	C21	H15	109.5°	109.5°
H16	C22	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C18	C17	H8	120.5°	120.0°
C19	C18	C17	H9	120.4°	120.0°
C18	C19	C20	H10	120.3°	120.0°
C18	C19	C20	H11	120.2°	120.0°
C18	C19	C20	C21	57.4°	60.0°
C19	C18	C17	C22	54.0°	60.0°
C19	C18	C17	N16	71.8°	180.0°
C19	C18	C17	H7	170.2°	60.0°
C19	C18	H8	H9	118.6°	120.0°
C18	C19	H10	H11	119.2°	120.0°
C18	C19	C20	H12	62.9°	180.0°
C18	C19	C20	H13	177.6°	60.0°
C17	C18	C19	C20	57.6°	60.0°
C18	C17	C22	N16	122.2°	120.0°
C18	C17	C22	H7	116.2°	120.0°
C18	C17	N16	H7	117.5°	120.0°
C18	C17	C22	C21	53.6°	60.0°
C18	C17	N16	C02	134.9°	85.0°
C17	C18	H8	H9	118.6°	120.0°
C17	C18	C19	H10	177.9°	60.0°
C17	C18	C19	H11	62.6°	180.0°
C18	C17	C22	H16	174.4°	60.0°
C18	C17	C22	H17	67.1°	180.0°
C18	C17	N16	H19	45.1°	95.0°
C19	C20	C21	H12	120.3°	119.9°
C19	C20	C21	H13	120.3°	120.1°
C19	C20	C21	C22	55.4°	60.1°
C20	C19	C18	H8	178.1°	179.9°
C20	C19	C18	H9	62.8°	60.0°
C20	C19	H10	H11	119.2°	120.0°
C19	C20	H12	H13	119.2°	120.0°
C19	C20	C21	H14	175.5°	59.9°
C19	C20	C21	H15	64.7°	180.0°
C20	C21	C22	C17	55.4°	60.0°
C20	C21	C22	H14	120.1°	120.0°
C20	C21	C22	H15	120.1°	120.0°
C21	C20	C19	H10	177.6°	59.9°
C21	C20	C19	H11	62.9°	180.0°
C21	C20	H12	H13	119.2°	120.0°
C20	C21	H14	H15	119.6°	120.0°
C20	C21	C22	H16	176.2°	60.0°
C20	C21	C22	H17	65.3°	180.0°
C22	C17	N16	H7	121.3°	120.0°
C17	C22	C21	H16	120.7°	120.0°
C17	C22	C21	H17	120.7°	120.0°
C22	C17	N16	C02	13.7°	155.0°
C22	C17	C18	H8	174.4°	180.0°
C22	C17	C18	H9	66.5°	60.0°
C17	C22	C21	H14	175.6°	60.0°
C17	C22	C21	H15	64.7°	180.0°
C17	C22	H16	H17	117.7°	120.1°
C22	C17	N16	H19	166.3°	25.1°
N16	C17	C22	C21	68.5°	180.0°
C17	N16	C02	H19	180.0°	180.0°
C17	N16	C02	O01	0.6°	0.0°
C17	N16	C02	C03	179.9°	180.0°
N16	C17	C18	H8	48.7°	60.0°
N16	C17	C18	H9	167.8°	60.0°
N16	C17	C22	H16	52.2°	60.0°
N16	C17	C22	H17	170.7°	60.0°
C21	C22	C17	H7	169.8°	60.0°
C22	C21	C20	H12	64.9°	180.0°
C22	C21	C20	H13	175.7°	60.0°
C22	C21	H14	H15	119.6°	120.0°
C21	C22	H16	H17	117.8°	120.0°
N16	C02	O01	C03	179.3°	180.0°
N16	C02	C03	S04	37.8°	180.0°
N16	C02	C03	H2	158.6°	60.0°
N16	C02	C03	H3	83.1°	60.0°
C02	N16	C17	H7	107.6°	35.0°
O01	C02	C03	S04	143.0°	0.0°
O01	C02	C03	H2	22.1°	120.0°
O01	C02	C03	H3	96.2°	120.0°
O01	C02	N16	H19	179.4°	179.9°
C02	C03	S04	H2	120.8°	120.0°
C02	C03	S04	H3	120.8°	120.0°
C02	C03	S04	C05	159.5°	180.0°
C02	C03	H2	H3	117.3°	120.0°
C03	C02	N16	H19	0.1°	0.0°
C03	S04	C05	N06	179.6°	180.0°
C03	S04	C05	N15	0.0°	0.3°
S04	C03	H2	H3	117.4°	120.0°
S04	C05	N06	N15	179.6°	179.7°
S04	C05	N06	C07	179.5°	179.7°
S04	C05	N15	C13	179.6°	179.7°
C05	S04	C03	H2	79.6°	60.0°
C05	S04	C03	H3	38.7°	60.0°
S04	C05	N06	H18	0.4°	0.3°
C05	N06	C07	H18	180.0°	179.9°
N06	C05	N15	C13	0.0°	0.0°
C05	N06	C07	C08	179.8°	180.0°
C05	N06	C07	C12	0.1°	0.1°
N15	C05	N06	C07	0.0°	0.0°
C05	N15	C13	C12	0.1°	0.1°
C05	N15	C13	O14	179.9°	179.9°
N15	C05	N06	H18	180.0°	180.0°
N06	C07	C08	C12	179.7°	179.9°
N06	C07	C08	C09	179.9°	180.0°
N06	C07	C12	C13	0.2°	0.0°
N06	C07	C12	C11	179.8°	180.0°
N06	C07	C08	H1	0.1°	0.1°
N15	C13	C12	C07	0.2°	0.0°
N15	C13	C12	O14	179.8°	179.9°
N15	C13	C12	C11	179.8°	180.0°
C07	C08	C09	H1	180.0°	180.0°
C08	C07	C12	C13	179.9°	179.9°
C08	C07	C12	C11	0.1°	0.0°
C07	C08	C09	C10	0.6°	0.0°
C07	C08	C09	H4	179.4°	180.0°
C08	C07	N06	H18	0.2°	0.1°
C12	C07	C08	C09	0.3°	0.0°
C07	C12	C13	C11	180.0°	180.0°
C07	C12	C13	O14	180.0°	179.9°
C07	C12	C11	C10	0.2°	0.0°
C12	C07	C08	H1	179.6°	180.0°
C07	C12	C11	H6	179.8°	179.9°
C12	C07	N06	H18	179.9°	180.0°
C08	C09	C10	H4	180.0°	180.0°
C08	C09	C10	C11	0.7°	0.0°
C08	C09	C10	H5	179.4°	180.0°
C13	C12	C11	C10	179.9°	180.0°
C13	C12	C11	H6	0.1°	0.1°
O14	C13	C12	C11	0.1°	0.1°
C12	C11	C10	C09	0.4°	0.0°
C12	C11	C10	H6	180.0°	179.9°
C12	C11	C10	H5	179.6°	180.0°
C09	C10	C11	H5	180.0°	180.0°
C10	C09	C08	H1	179.4°	180.0°
C09	C10	C11	H6	179.5°	179.9°
C11	C10	C09	H4	179.4°	180.0°
H1	C08	C09	H4	0.6°	0.0°
H4	C09	C10	H5	0.6°	0.0°
H5	C10	C11	H6	0.4°	0.1°
H7	C17	C18	H8	69.3°	60.0°
H7	C17	C18	H9	49.8°	NaN°
H7	C17	C22	H16	69.5°	180.0°
H7	C17	C22	H17	49.1°	59.9°
H7	C17	N16	H19	72.4°	145.0°
H8	C18	C19	H10	61.6°	60.0°
H8	C18	C19	H11	57.9°	60.0°
H9	C18	C19	H10	57.5°	180.0°
H9	C18	C19	H11	177.0°	60.0°
H10	C19	C20	H12	57.4°	60.0°
H10	C19	C20	H13	62.1°	180.0°
H11	C19	C20	H12	176.8°	60.0°
H11	C19	C20	H13	57.4°	60.0°
H12	C20	C21	H14	55.2°	60.0°
H12	C20	C21	H15	175.0°	60.0°
H13	C20	C21	H14	64.2°	180.0°
H13	C20	C21	H15	55.5°	60.0°
H14	C21	C22	H16	63.7°	180.0°
H14	C21	C22	H17	54.9°	60.0°
H15	C21	C22	H16	56.0°	60.0°
H15	C21	C22	H17	174.6°	60.0°

Release date:	2025-01-22
Definition date:	2025-01-07
Last modified:	2025-01-17
Release status:	REL
Processing site:	RCSB
Derived from:	9MQZ